MMsINC Database Search


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MMsINC code: MMs00066307

Type: Ionized
Formula: C₁₃H₁₈N₃O₃+

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C[NH+]1CCCCC1

InChI:

InChI=1/C13H17N3O3/c17-13(10-15-7-2-1-3-8-15)14-11-5-4-6-12(9-11)16(18)19/h4-6,9H,1-3,7-8,10H2,(H,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4424 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -3.00485	SlogP: 0.6021	Reactive groups: 0

Topological Properties
Globularity: 0.0505746	Sterimol/B1: 2.5327	Sterimol/B2: 2.85178	Sterimol/B3: 4.0255
Sterimol/B4: 5.94122	Sterimol/L: 16.5765

Surface and Volume Properties
Accessible surface: 496.879	Positive charged surface: 314.036	Negative charged surface: 182.844	Volume: 253.5
Hydrophobic surface: 357.368	Hydrophilic surface: 139.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00066306
ASINEX-ZINC00055249